Oct. 22nd 8:30-9:05


Talk title:

Alchemical Free Energy Simulations with Advanced Force Fields to Predict the Structure, Stability and Solubility of Organic Crystals

Prof. Michael Schnieders earned his doctorate at Washington University in St. Louis working with Prof. Jay Ponder on the development of Poisson-Boltzmann and generalized Kirkwood continuum electrostatics for polarizable atomic multipole force fields (e.g. AMOEBA). As a postdoctoral scholar at Stanford with Profs. Vijay Pande and Axel Brunger, he developed advanced X-ray crystallography refinement algorithms. During a 2nd postdoctoral project with Prof. Pengyu Ren at UT Austin, his crystallographic background was combined with free energy simulation algorithms to predict the structure, thermodynamic stability, and solubility of organic molecules. Prof. Schnieders is currently a tenured faculty member at the U. of Iowa in the Departments of Biomedical Engineering and Biochemistry.